* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    160    251     474
    1     0 S   NP   _N1_     1    29.73670   100.59405   -19.90286
    2     1 S   H    _HN1     2     1.02938    48.55498    26.94564
    3     1 S   H    _H1_     3     1.02821    72.29148   160.70447
    4     1 S   H    _H2_     4     1.02796    88.18831   -89.82338
    5     1 S   CT   _CA1     5     1.50156   156.06969    59.48629
    6     5 S   HC   _HA1     6     1.09570   105.07437   152.06680
    7     5 S   CO3  _C1_     7     1.53730   112.76900    32.03688
    8     7 S   O2Z  _O11     8     1.26389   114.99811   -34.02760
    9     7 S   O2Z  _O12     9     1.26248   115.04405   145.21916
   10     5 S   CT   _CB1    10     1.53084   107.39733   -89.85081
   11    10 S   HC   HB11    11     1.09844   109.24275   -47.64266
   12    10 S   HC   HB12    12     1.09809   110.47892    68.96006
   13    10 S   CT   _CG1    13     1.53028   112.72962  -168.55148
   14    13 S   HC   HG11    14     1.09482   110.86886   -71.32421
   15    13 S   HC   HG12    15     1.09670   109.57439    47.84951
   16    13 S   C    _CD1    16     1.51810   111.79179   168.35334
   17    16 S   O    _OE1    17     1.22746   123.09738    19.62433
   18    16 S   N    _N2_    18     1.38567   111.87294  -160.36915
   19    18 S   H    _HN2    19     1.01577   118.88413    -0.61802
   20    18 S   CT1  _CA2    20     1.46309   123.54293   173.86614
   21    20 S   HC   _HA2    21     1.09738   109.51542     5.06287
   22    20 S   C    _C2_    22     1.53618   108.18070  -110.26138
   23    22 S   O    _O2_    23     1.23044   122.36115  -146.32676
   24    20 S   CT   _CB2    32     1.53309   111.29229   127.56087
   25    24 S   HC   HB21    33     1.09250   109.29985    54.35762
   26    24 S   HC   HB22    34     1.09487   110.37922   172.94537
   27    22 S   N    _N3_    24     1.38350   113.61482    41.00969
   28    27 S   H    _HN3    25     1.01558   119.56367    -2.87113
   29    24 S   S    _SG2    35     1.82782   110.57031   -68.35669
   30    27 S   CT   _CA3    26     1.45266   123.39888   177.49204
   31    30 S   HC   HA31    27     1.09545   107.48676   -65.87064
   32    30 S   HC   HA32    28     1.09553   108.04832    50.62308
   33    29 S   CT   _C17    36     1.86531   103.19973   152.69791
   34    30 S   CO3  _C3_    29     1.53008   113.95878   172.64310
   35    34 S   O2Z  _O31    30     1.26399   116.08063    -0.46897
   36    34 S   O2Z  _O32    31     1.26422   114.42225   179.58363
   37    33 S   CT   _C13    37     1.53797   111.39315   -60.63449
   38    37 S   HC   _H34    38     1.09368   113.34418    70.56426
   39    33 S   CT   _C22    80     1.56095   105.50515    59.24681
   40    39 S   HC   _H48    81     1.09578   111.02404   -61.47998
   41    39 S   HC   _H49    82     1.08982   113.36380  -178.97588
   42    37 S   CT   _C11    39     1.53825   104.85259  -170.47653
   43    42 S   HC   _H31    40     1.09450   111.60827   149.57569
   44    42 S   HC   _H32    41     1.09587   110.25447   -90.84148
   45    37 S   OS   _O22    56     1.43138   109.86022   -49.10259
   46    39 S   OH   _O23    83     1.42270   112.30519    59.23913
   47    46 S   HO   _H50    84     0.97236   107.21885  -178.10256
   48    42 S   CT   _C14    42     1.54304   105.21605    28.75046
   49    48 S   HC   _H35    43     1.08865   110.60767   126.28350
   50    33 S   CT   _C16    44     1.60918   116.43504  -170.56258
   51    48 S   OS   _O24    69     1.44313   110.62055  -116.13912
   52    50 S   CT   _C15    45     1.62924   113.00078    53.86581
   53    50 S   CT   _C21    65     1.53855   112.82183   -73.22835
   54    53 S   HC   _H45    66     1.09428   111.50298    61.31959
   55    53 S   HC   _H46    67     1.09322   112.63141   -59.03414
   56    53 S   HC   _H47    68     1.09329   111.72823  -177.87275
   57    51 S   CO4  _C9_    70     1.36112   117.26836   -77.32898
   58    57 S   O    _O21    71     1.21884   126.62609     0.31466
   59    52 S   CT   _C10    46     1.55503   113.03601   -79.75805
   60    59 S   HC   _H29    47     1.08297   114.62825    43.76049
   61    59 S   HC   _H30    48     1.09866   109.25816   -74.37827
   62    52 S   CT   _C20    61     1.57425   111.96454   164.68036
   63    62 S   HC   _H42    62     1.09313   113.25446   -71.02013
   64    62 S   HC   _H43    63     1.09643   111.62599   170.81047
   65    62 S   HC   _H44    64     1.09342   111.99059    51.30827
   66    57 S   CM   _C7_    72     1.48069   107.09462  -179.36634
   67    66 S   HC   _H27    73     1.08736   116.14654    12.69428
   68    59 S   CO4  _C6_    49     1.51486   114.99864   165.61938
   69    68 S   O    _O20    50     1.23129   120.55292   151.78044
   70    66 S   CM   _C8_    74     1.34045   125.47795  -168.13087
   71    70 S   HC   _H28    75     1.08946   116.54937  -178.52064
   72    68 S   CM   _C5_    51     1.48561   119.07386   -31.59327
   73    70 S   CT   _C19    76     1.49345   129.15872     2.48916
   74    73 S   HC   _H39    77     1.09408   109.96671  -108.32280
   75    73 S   HC   _H40    78     1.09516   109.29510   133.30097
   76    73 S   HC   _H41    79     1.09102   113.78566    13.93595
   77    72 S   CM   _C4_    52     1.33902   119.28020     9.24405
   78    77 S   HC   _H26    53     1.08924   118.25508  -178.98086
   79    72 S   CT   _C18    57     1.49616   117.48882  -170.88939
   80    79 S   HC   _H36    58     1.09491   110.57467   -57.97385
   81    79 S   HC   _H37    59     1.09457   111.83905  -177.62282
   82    79 S   HC   _H38    60     1.09479   110.39404    62.22732
   83    52 S   CT   _C12    54     1.56173   109.52452    46.69864
   84    83 S   HC   _H33    55     1.09755   108.44862    86.64152
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  13   5   4   3
  23   2   1   1  18   8  10   4   3  11   6   5  10   2   1  14
   5  18   7  18   6   2   1   1   6   3  13   6   5   7   3   2
   1   7   3   9   3   5   4   8   3   2   1   1   7   3   4   2
   1   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    50    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    42    48    50    52    45    53    39    40    41    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    42    43    44    48    49    50    52    59    83    45    62    53    54    55    56    51    39    40    41    46    47  
   35    36  
   36  
    0  
   38    42    43    44    48    49    50    52    77    83    84    45    53    51    39    40    41    46  
   42    43    44    48    50    83    45    39  
   40    41    46    47    42    45    48    50    52    53  
   41    46    47    50  
   46    47    50  
   43    44    48    49    50    52    83    45    53    51    57  
   44    48    49    50    45    51  
   48    49    50    45    51  
   62    48    50    52    59    72    77    78    83    84  
   47    50  
    0  
   49    50    52    59    83    62    53    54    55    56    51    57    58    66  
   50    52    53    51    57  
   52    59    60    61    68    77    83    84    62    63    64    65    53    54    55    56    51    57  
   57    58    66    67    70    52    53  
   59    60    61    68    69    72    77    78    83    84    62    63    64    65    53    54    55    56  
   54    55    56    59    62    83  
   55    56  
   56  
    0  
   58    66    67    70    71    73  
   66    67    70  
   60    61    68    69    72    77    83    84    79    62    63    64    65  
   61    68    69    72    83    62  
   68    69    72    83    62  
   63    64    65    68    77    83    84  
   64    65    83  
   65    83  
   83  
   67    70    71    73    74    75    76  
   70    71    73  
   69    72    77    78    83    79    80    81    82  
   72    77    79  
   71    73    74    75    76  
   73    74    75    76  
   77    78    83    84    79    80    81    82  
   74    75    76  
   75    76  
   76  
    0  
   78    83    84    79    80    81    82  
   83    84    79  
   80    81    82    83  
   81    82  
   82  
    0  
   84  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   50   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   51   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   52   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   53   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   61   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   62   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   78   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   268.000  1.529
   33    50   268.000  1.529
   33    39   268.000  1.529
   37    38   340.000  1.090
   37    42   268.000  1.529
   37    45   320.000  1.410
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    48   268.000  1.529
   48    49   340.000  1.090
   48    50   268.000  1.529
   48    51   320.000  1.410
   50    52   268.000  1.529
   50    53   268.000  1.529
   52    59   268.000  1.529
   52    83   268.000  1.529
   52    62   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    68   317.000  1.522
   68    69   570.000  1.229
   68    72   320.000  1.462
   72    77   549.000  1.340
   72    79   317.000  1.510
   77    78   340.000  1.080
   77    83   317.000  1.510
   83    84   340.000  1.090
   83    45   320.000  1.410
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    56   340.000  1.090
   51    57   214.000  1.327
   57    58   570.000  1.229
   57    66   320.000  1.462
   66    67   340.000  1.080
   66    70   549.000  1.340
   70    71   340.000  1.080
   70    73   317.000  1.510
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    46   320.000  1.410
   46    47   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  111.63000
   29    33    50    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    42    58.35000  112.70000
   33    37    45    50.00000  109.50000
   33    50    48    58.35000  112.70000
   33    50    52    58.35000  112.70000
   33    50    53    58.35000  112.70000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    46    50.00000  109.50000
   37    42    43    37.50000  110.70000
   37    42    44    37.50000  110.70000
   37    42    48    58.35000  112.70000
   37    45    83    60.00000  109.50000
   42    37    38    37.50000  110.70000
   42    48    49    37.50000  110.70000
   42    48    50    58.35000  112.70000
   42    48    51    50.00000  109.50000
   44    42    43    33.00000  107.80000
   48    42    43    37.50000  110.70000
   48    42    44    37.50000  110.70000
   48    50    52    58.35000  112.70000
   48    50    53    58.35000  112.70000
   48    51    57    83.00000  116.90000
   50    33    37    58.35000  112.70000
   50    48    49    37.50000  110.70000
   50    52    59    58.35000  112.70000
   50    52    83    58.35000  112.70000
   50    52    62    58.35000  112.70000
   50    53    54    37.50000  110.70000
   50    53    55    37.50000  110.70000
   50    53    56    37.50000  110.70000
   52    59    60    37.50000  110.70000
   52    59    61    37.50000  110.70000
   52    59    68    63.00000  111.10000
   52    83    77    70.00000  112.02700
   52    83    84    37.50000  110.70000
   52    83    45    50.00000  109.50000
   52    62    63    37.50000  110.70000
   52    62    64    37.50000  110.70000
   52    62    65    37.50000  110.70000
   59    68    69    80.00000  120.40000
   59    68    72    65.00000  118.62400
   61    59    60    33.00000  107.80000
   68    59    60    35.00000  109.50000
   68    59    61    35.00000  109.50000
   68    72    77    65.00000  118.96000
   68    72    79    65.00000  116.34900
   72    68    69    80.00000  123.72100
   72    77    78    35.00000  120.00000
   72    77    83    70.00000  124.00000
   72    79    80    35.00000  109.50000
   72    79    81    35.00000  109.50000
   72    79    82    35.00000  109.50000
   77    83    84    35.00000  109.50000
   77    83    45    85.00000  110.90400
   83    52    59    58.35000  112.70000
   83    77    78    35.00000  117.00000
   45    37    38    35.00000  109.50000
   45    37    42    50.00000  109.50000
   45    83    84    35.00000  109.50000
   79    72    77    70.00000  124.00000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   62    52    59    58.35000  112.70000
   62    52    83    58.35000  112.70000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   53    50    52    58.35000  112.70000
   55    53    54    33.00000  107.80000
   56    53    54    33.00000  107.80000
   56    53    55    33.00000  107.80000
   51    48    49    35.00000  109.50000
   51    48    50    50.00000  109.50000
   51    57    58    83.00000  123.40000
   51    57    66    90.00000  111.29400
   57    66    67    40.00000  117.72500
   57    66    70    65.00000  118.96000
   66    57    58    80.00000  123.72100
   66    70    71    35.00000  120.00000
   66    70    73    70.00000  124.00000
   70    66    67    35.00000  120.00000
   70    73    74    35.00000  109.50000
   70    73    75    35.00000  109.50000
   70    73    76    35.00000  109.50000
   73    70    71    35.00000  117.00000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   39    33    37    58.35000  112.70000
   39    33    50    58.35000  112.70000
   39    46    47    55.00000  108.50000
   41    39    40    33.00000  107.80000
   46    39    40    35.00000  109.50000
   46    39    41    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    50   0.01700  1.0 1.0
   24    29    33    50  -0.23550 -1.0 2.0
   24    29    33    50   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    42   0.44750  1.0 1.0
   29    33    37    42  -0.17800 -1.0 2.0
   29    33    37    42   0.20200  1.0 3.0
   29    33    37    45   0.56750  1.0 1.0
   29    33    37    45  -0.07550 -1.0 2.0
   29    33    37    45   0.20000  1.0 3.0
   29    33    50    48   0.44750  1.0 1.0
   29    33    50    48  -0.17800 -1.0 2.0
   29    33    50    48   0.20200  1.0 3.0
   29    33    50    52   0.44750  1.0 1.0
   29    33    50    52  -0.17800 -1.0 2.0
   29    33    50    52   0.20200  1.0 3.0
   29    33    50    53   0.44750  1.0 1.0
   29    33    50    53  -0.17800 -1.0 2.0
   29    33    50    53   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    46   0.56750  1.0 1.0
   29    33    39    46  -0.07550 -1.0 2.0
   29    33    39    46   0.20000  1.0 3.0
   33    37    42    43   0.15000  1.0 3.0
   33    37    42    44   0.15000  1.0 3.0
   33    37   -42    48   0.56750  1.0 1.0
   33    37   -42    48  -0.07550 -1.0 2.0
   33    37   -42    48   0.20000  1.0 3.0
   33    37    45    83   0.06250  1.0 1.0
   33    37    45    83  -0.01100 -1.0 2.0
   33    37    45    83   0.28050  1.0 3.0
   33    50    52    59   0.56750  1.0 1.0
   33    50    52    59  -0.07550 -1.0 2.0
   33    50    52    59   0.20000  1.0 3.0
   33    50   -52    83   0.56750  1.0 1.0
   33    50   -52    83  -0.07550 -1.0 2.0
   33    50   -52    83   0.20000  1.0 3.0
   33    50    52    62   0.56750  1.0 1.0
   33    50    52    62  -0.07550 -1.0 2.0
   33    50    52    62   0.20000  1.0 3.0
   33    50    53    54   0.15000  1.0 3.0
   33    50    53    55   0.15000  1.0 3.0
   33    50    53    56   0.15000  1.0 3.0
   33    39    46    47  -0.11600  1.0 1.0
   33    39    46    47  -0.09450 -1.0 2.0
   33    39    46    47   0.21250  1.0 3.0
   37    33   -50    48   0.56750  1.0 1.0
   37    33   -50    48  -0.07550 -1.0 2.0
   37    33   -50    48   0.20000  1.0 3.0
   37    33    50    52   0.56750  1.0 1.0
   37    33    50    52  -0.07550 -1.0 2.0
   37    33    50    52   0.20000  1.0 3.0
   37    33    50    53   0.56750  1.0 1.0
   37    33    50    53  -0.07550 -1.0 2.0
   37    33    50    53   0.20000  1.0 3.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    46   0.86500  1.0 1.0
   37    33    39    46  -0.17500 -1.0 2.0
   37    33    39    46   0.20800  1.0 3.0
   37    42    48    49   0.15000  1.0 3.0
   37    42   -48    50   0.56750  1.0 1.0
   37    42   -48    50  -0.07550 -1.0 2.0
   37    42   -48    50   0.20000  1.0 3.0
   37    42    48    51   0.62750  1.0 1.0
   37    42    48    51  -0.30950 -1.0 2.0
   37    42    48    51   0.27300  1.0 3.0
   38    37    42    43   0.15000  1.0 3.0
   38    37    42    44   0.15000  1.0 3.0
   38    37    42    48   0.15000  1.0 3.0
   38    37    45    83   0.37050  1.0 3.0
   42    37    45    83   0.06250  1.0 1.0
   42    37    45    83  -0.01100 -1.0 2.0
   42    37    45    83   0.28050  1.0 3.0
   42    48   -50    33   0.56750  1.0 1.0
   42    48   -50    33  -0.07550 -1.0 2.0
   42    48   -50    33   0.20000  1.0 3.0
   42    48    50    52   0.56750  1.0 1.0
   42    48    50    52  -0.07550 -1.0 2.0
   42    48    50    52   0.20000  1.0 3.0
   42    48    50    53   0.56750  1.0 1.0
   42    48    50    53  -0.07550 -1.0 2.0
   42    48    50    53   0.20000  1.0 3.0
   42    48    51    57  -0.25900  1.0 1.0
   42    48    51    57  -0.47000 -1.0 2.0
   42    48    51    57   0.11750  1.0 3.0
   43    42    48    49   0.15000  1.0 3.0
   43    42    48    50   0.15000  1.0 3.0
   43    42    48    51   0.23400  1.0 3.0
   44    42    48    49   0.15000  1.0 3.0
   44    42    48    50   0.15000  1.0 3.0
   44    42    48    51   0.23400  1.0 3.0
   48    50    52    59   0.56750  1.0 1.0
   48    50    52    59  -0.07550 -1.0 2.0
   48    50    52    59   0.20000  1.0 3.0
   48    50    52    83   0.56750  1.0 1.0
   48    50    52    83  -0.07550 -1.0 2.0
   48    50    52    83   0.20000  1.0 3.0
   48    50    52    62   0.56750  1.0 1.0
   48    50    52    62  -0.07550 -1.0 2.0
   48    50    52    62   0.20000  1.0 3.0
   48    50    53    54   0.15000  1.0 3.0
   48    50    53    55   0.15000  1.0 3.0
   48    50    53    56   0.15000  1.0 3.0
   48    51    57    58   3.00000 -1.0 2.0
   48    51    57    66   2.00000 -1.0 2.0
   49    48    50    33   0.15000  1.0 3.0
   49    48    50    52   0.15000  1.0 3.0
   49    48    50    53   0.15000  1.0 3.0
   49    48    51    57   0.08050  1.0 3.0
   50    33    37    38   0.15000  1.0 3.0
   50    33   -37    42   0.56750  1.0 1.0
   50    33   -37    42  -0.07550 -1.0 2.0
   50    33   -37    42   0.20000  1.0 3.0
   50    33    37    45   0.62750  1.0 1.0
   50    33    37    45  -0.30950 -1.0 2.0
   50    33    37    45   0.27300  1.0 3.0
   50    33    39    40   0.15000  1.0 3.0
   50    33    39    41   0.15000  1.0 3.0
   50    33    39    46   0.86500  1.0 1.0
   50    33    39    46  -0.17500 -1.0 2.0
   50    33    39    46   0.20800  1.0 3.0
   50    48    51    57  -0.25900  1.0 1.0
   50    48    51    57  -0.47000 -1.0 2.0
   50    48    51    57   0.11750  1.0 3.0
   50    52    59    60   0.15000  1.0 3.0
   50    52    59    61   0.15000  1.0 3.0
   50    52    59    68  -0.95700  1.0 1.0
   50    52    59    68  -0.18200 -1.0 2.0
   50    52    59    68   0.29450  1.0 3.0
   50    52    83    77   0.34400  1.0 1.0
   50    52    83    77   0.09450 -1.0 2.0
   50    52    83    77   0.11100  1.0 3.0
   50    52    83    84   0.15000  1.0 3.0
   50    52   -83    45   0.62750  1.0 1.0
   50    52   -83    45  -0.30950 -1.0 2.0
   50    52   -83    45   0.27300  1.0 3.0
   50    52    62    63   0.15000  1.0 3.0
   50    52    62    64   0.15000  1.0 3.0
   50    52    62    65   0.15000  1.0 3.0
   52    50    53    54   0.15000  1.0 3.0
   52    50    53    55   0.15000  1.0 3.0
   52    50    53    56   0.15000  1.0 3.0
   52    59    68    69   0.30150 -1.0 2.0
   52    59    68    72   0.65300  1.0 1.0
   52    59    68    72  -0.03850 -1.0 2.0
   52    59    68    72   0.33900  1.0 3.0
   52    83   -45    37   0.06250  1.0 1.0
   52    83   -45    37  -0.01100 -1.0 2.0
   52    83   -45    37   0.28050  1.0 3.0
   59    52    83    77   0.34400  1.0 1.0
   59    52    83    77   0.09450 -1.0 2.0
   59    52    83    77   0.11100  1.0 3.0
   59    52    83    84   0.15000  1.0 3.0
   59    52    83    45   0.62750  1.0 1.0
   59    52    83    45  -0.30950 -1.0 2.0
   59    52    83    45   0.27300  1.0 3.0
   59    52    62    63   0.15000  1.0 3.0
   59    52    62    64   0.15000  1.0 3.0
   59    52    62    65   0.15000  1.0 3.0
   59    68   -72    77  -0.33500  1.0 1.0
   59    68   -72    77   1.06600 -1.0 2.0
   59    68   -72    77  -0.14000  1.0 3.0
   59    68    72    79   0.25700  1.0 1.0
   59    68    72    79   0.66200 -1.0 2.0
   59    68    72    79   0.04450  1.0 3.0
   60    59    68    69   0.00000  1.0 1.0
   60    59    68    72   0.00000  1.0 1.0
   61    59    68    69   0.00000  1.0 1.0
   61    59    68    72   0.00000  1.0 1.0
   68    72    77    78   7.00000 -1.0 2.0
   68    72    77    83   7.00000 -1.0 2.0
   68    72    79    80   0.15000  1.0 3.0
   68    72    79    81   0.15000  1.0 3.0
   68    72    79    82   0.15000  1.0 3.0
   69    68    72    77   1.00000 -1.0 2.0
   69    68    72    79  -0.64400  1.0 1.0
   69    68    72    79   0.26850 -1.0 2.0
   72    77   -83    52   0.09850  1.0 1.0
   72    77   -83    52   0.15250 -1.0 2.0
   72    77   -83    52  -0.50650  1.0 3.0
   72    77    83    84   0.00000  1.0 1.0
   72    77    83    45   0.39000  1.0 1.0
   72    77    83    45  -0.05800 -1.0 2.0
   72    77    83    45  -0.55150  1.0 3.0
   77    72    79    80   0.00000  1.0 1.0
   77    72    79    81   0.00000  1.0 1.0
   77    72    79    82   0.00000  1.0 1.0
   77    83    45    37  -0.77900  1.0 1.0
   77    83    45    37  -0.36900 -1.0 2.0
   77    83    45    37   0.40400  1.0 3.0
   78    77    83    52   0.00000  1.0 1.0
   78    77    83    84   0.33100  1.0 3.0
   78    77    83    45   0.00000  1.0 1.0
   83    52    59    60   0.15000  1.0 3.0
   83    52    59    61   0.15000  1.0 3.0
   83    52   -59    68  -0.95700  1.0 1.0
   83    52   -59    68  -0.18200 -1.0 2.0
   83    52   -59    68   0.29450  1.0 3.0
   83    52    62    63   0.15000  1.0 3.0
   83    52    62    64   0.15000  1.0 3.0
   83    52    62    65   0.15000  1.0 3.0
   84    83    45    37   0.37050  1.0 3.0
   45    37    42    43   0.23400  1.0 3.0
   45    37    42    44   0.23400  1.0 3.0
   45    37    42    48   0.62750  1.0 1.0
   45    37    42    48  -0.30950 -1.0 2.0
   45    37    42    48   0.27300  1.0 3.0
   79    72    77    78   7.00000 -1.0 2.0
   79    72    77    83   7.00000 -1.0 2.0
   62    52    59    60   0.15000  1.0 3.0
   62    52    59    61   0.15000  1.0 3.0
   62    52    59    68  -0.95700  1.0 1.0
   62    52    59    68  -0.18200 -1.0 2.0
   62    52    59    68   0.29450  1.0 3.0
   62    52    83    77   0.34400  1.0 1.0
   62    52    83    77   0.09450 -1.0 2.0
   62    52    83    77   0.11100  1.0 3.0
   62    52    83    84   0.15000  1.0 3.0
   62    52    83    45   0.62750  1.0 1.0
   62    52    83    45  -0.30950 -1.0 2.0
   62    52    83    45   0.27300  1.0 3.0
   53    50    52    59   0.56750  1.0 1.0
   53    50    52    59  -0.07550 -1.0 2.0
   53    50    52    59   0.20000  1.0 3.0
   53    50    52    83   0.56750  1.0 1.0
   53    50    52    83  -0.07550 -1.0 2.0
   53    50    52    83   0.20000  1.0 3.0
   53    50    52    62   0.56750  1.0 1.0
   53    50    52    62  -0.07550 -1.0 2.0
   53    50    52    62   0.20000  1.0 3.0
   51    48    50    33   0.62750  1.0 1.0
   51    48    50    33  -0.30950 -1.0 2.0
   51    48    50    33   0.27300  1.0 3.0
   51    48    50    52   0.62750  1.0 1.0
   51    48    50    52  -0.30950 -1.0 2.0
   51    48    50    52   0.27300  1.0 3.0
   51    48    50    53   0.62750  1.0 1.0
   51    48    50    53  -0.30950 -1.0 2.0
   51    48    50    53   0.27300  1.0 3.0
   51    57    66    67   1.63100 -1.0 2.0
   51    57    66    70  -0.56150  1.0 1.0
   51    57    66    70   2.19150 -1.0 2.0
   57    66    70    71   7.00000 -1.0 2.0
   57    66    70    73   7.00000 -1.0 2.0
   58    57    66    67   0.00000  1.0 1.0
   58    57    66    70   1.00000 -1.0 2.0
   66    70    73    74   0.00000  1.0 1.0
   66    70    73    75   0.00000  1.0 1.0
   66    70    73    76   0.00000  1.0 1.0
   67    66    70    71   7.00000 -1.0 2.0
   67    66    70    73   7.00000 -1.0 2.0
   71    70    73    74   0.33100  1.0 3.0
   71    70    73    75   0.33100  1.0 3.0
   71    70    73    76   0.33100  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    42   0.56750  1.0 1.0
   39    33    37    42  -0.07550 -1.0 2.0
   39    33    37    42   0.20000  1.0 3.0
   39    33    37    45   0.62750  1.0 1.0
   39    33    37    45  -0.30950 -1.0 2.0
   39    33    37    45   0.27300  1.0 3.0
   39    33    50    48   0.56750  1.0 1.0
   39    33    50    48  -0.07550 -1.0 2.0
   39    33    50    48   0.20000  1.0 3.0
   39    33    50    52   0.56750  1.0 1.0
   39    33    50    52  -0.07550 -1.0 2.0
   39    33    50    52   0.20000  1.0 3.0
   39    33    50    53   0.56750  1.0 1.0
   39    33    50    53  -0.07550 -1.0 2.0
   39    33    50    53   0.20000  1.0 3.0
   40    39    46    47   0.19450  1.0 3.0
   41    39    46    47   0.19450  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   59    72    68    69  10.50000 -1.0 2.0
   68    79    72    77   1.10000 -1.0 2.0
   83    78    77    72   1.10000 -1.0 2.0
   51    66    57    58  10.50000 -1.0 2.0
   57    67    66    70  15.00000 -1.0 2.0
   73    71    70    66  15.00000 -1.0 2.0
END
